MMsINC Database Search


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MMsINC code: MMs00645480

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C19H17NO7/c1-11(21)27-14-7-4-12(5-8-14)17(22)20-16-10-13(18(23)25-2)6-9-15(16)19(24)26-3/h4-10H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.08 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -4.47185	SlogP: 2.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0190728	Sterimol/B1: 2.29786	Sterimol/B2: 3.61584	Sterimol/B3: 4.57679
Sterimol/B4: 8.54902	Sterimol/L: 19.1797

Surface and Volume Properties
Accessible surface: 648.197	Positive charged surface: 429.248	Negative charged surface: 218.949	Volume: 332.25
Hydrophobic surface: 503.52	Hydrophilic surface: 144.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.